N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C22H25N3O2 — CID 55583643

IUPACN-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)NC(C)c2ccc(C#N)cc2)C(C)C)cc1
InChIInChI=1S/C22H25N3O2/c1-14(2)20(25-21(26)19-9-5-15(3)6-10-19)22(27)24-16(4)18-11-7-17(13-23)8-12-18/h5-12,14,16,20H,1-4H3,(H,24,27)(H,25,26)
InChIKeyOLQQYNRZGIVTER-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.50
Rot. Bonds6

About N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 55583643) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID55583643
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)NC(C)c2ccc(C#N)cc2)C(C)C)cc1
InChIInChI=1S/C22H25N3O2/c1-14(2)20(25-21(26)19-9-5-15(3)6-10-19)22(27)24-16(4)18-11-7-17(13-23)8-12-18/h5-12,14,16,20H,1-4H3,(H,24,27)(H,25,26)
InChIKeyOLQQYNRZGIVTER-UHFFFAOYSA-N
XLogP3.50
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55583644
4-cyano-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 43010261
4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide
CID 55962364
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
[4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7910455
4-methyl-N-[(2S)-3-methyl-1-(5-methylhexan-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 55944241
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26468106
3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766
2-(4-cyanophenyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 62403132
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 39167644

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 55583643) is N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)NC(C)c2ccc(C#N)cc2)C(C)C)cc1.
What is the InChIKey of N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is OLQQYNRZGIVTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-14(2)20(25-21(26)19-9-5-15(3)6-10-19)22(27)24-16(4)18-11-7-17(13-23)8-12-18/h5-12,14,16,20H,1-4H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 363.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 55583643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).